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PUBCHEM-ZINC00169417

 MMsINC code: MMs02636181
Type: Neutral
Formula: C12H18N2O2
SMILES:   O=[N+]([O-])c1cc(ccc1)CNC(CC)CC
InChI:   InChI=1/C12H18N2O2/c1-3-11(4-2)13-9-10-6-5-7-12(8-10)14(15)16/h5-8,11,13H,3-4,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -2.97357  SlogP: 3.1394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729526  Sterimol/B1: 2.81918  Sterimol/B2: 2.92768  Sterimol/B3: 3.77261
  Sterimol/B4: 6.11636  Sterimol/L: 13.5379 
 
 Surface and Volume Properties
  Accessible surface: 458.87  Positive charged surface: 269.33  Negative charged surface: 189.54  Volume: 229.625
  Hydrophobic surface: 319.319  Hydrophilic surface: 139.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02636182
PUBCHEM-ZINC00169417